Caffeine

• Formula: C₈H₁₀N₄O₂

• MW: 194.19

• SMILES String: CN1C=NC2=C1C(=O)N(C)C(=O)N2C

• Synonyms: 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine; 1,3,7-Trimethyl-2,6-dioxopurine; 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1,3,7-trimethylxanthine; 1-methyltheobromine; 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-; 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein); 3,7-dihydro-1,3,7-trimethyl-1H-purine; 3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI); 3,7-dihydro-1,3,7-trimethyl-1H-Purine-2,6-dione; 5-26-13-00558 (Beilstein); 7-Methyltheophylline; Alert-Pep; Anhydrous Caffeine; BRN 0017705; Cafamil; Cafecon; Cafeina; Caffedrine; Caffein; caffenium; Caffine; Cafipel; Coffeine; Dexitac; eldiatric c; Guaranine; HSDB 36; Koffein; Mateina; methyltheobromide; Methyltheobromine; NCI-C02733; Nix Nap; No-Doz; Nodaca; organex; Quick-Pep; Refresh'n; Stim; Thein; Theine; Theobromine Me; Theobromine, 1-methyl-; Theophylline Me; Theophylline, 7-methyl; Tirend; Vivarin; Xanthine, 1,3,7-trimethyl

• CAS Reg. 58-08-2

• PubChem Substance Entry

• EAWAG-BBD reactions whose substrate is Caffeine
  • Caffeine -----> Paraxanthine (reacID# r1251)
  • Caffeine -----> Theobromine (reacID# r1247)
  • Caffeine -----> Theophylline (reacID# r1324)
  • Caffeine -----> 1,3,7-Trimethyluric acid (reacID# r1321)

Page Author(s): Stephan M. Cameron
November 08, 2013 Contact Us

This is the EAWAG-BBD compound, compID# c1094.
It was generated on May 30, 2025 at 3:25:52 AM CDT.

© 2025, EAWAG.